Potential Contrasting Coarse Graining
Introduction
Potential contrasting is an efficient method for learning a potential energy function that can reproduce an ensemble of molecular conformations. It can be easily applied to can learn coarse-grained force fields based on all-atom simulations. It generalizes the noise contrastive estimation method to use complex unnormalized noise distributions constructed using molecular dynamics techniques such as umbrella sampling.
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Release files for pccg 0.0.3
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Source distribution (sdist)
| File | Size | Uploaded | Provenance | Actions |
|---|---|---|---|---|
| pccg-0.0.3.tar.gz | 1.5 MB | With provenance | Details for pccg-0.0.3.tar.gz |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Actions Reset |
|---|---|---|---|---|
| pccg-0.0.3-py3-none-any.whl | Python 3 | none | any | Details for pccg-0.0.3-py3-none-any.whl |
Total release size: 1.5 MB
Release files / pccg-0.0.3.tar.gz
| Download URL | pccg-0.0.3.tar.gz |
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| Size | 1.5 MB |
| Tags | Source |
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| Download URL | pccg-0.0.3-py3-none-any.whl |
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| Size | 8.1 kB |
| Tags | Python 3 |
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